DFTB+ Release 20.1

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executables (x86_64/Linux)

Precompiled executables for x86_64 (64 bit) architecture with Linux operating system.
Use the OMP_NUM_THREADS environment variable to contol the number of threads used by the binaries.

Note: the executables only support OpenMP parallelism. Depending on your hardware, you may obtain substantial benefits from compiling with MPI parallelism.

sourceSource code of the software with regression tests

Building DFTB+ from source

See the README.rst and the INSTALL.rst files for build instructions.

Most relevant changes since last release

Added

  • Real time electronic and coupled electron-ion Ehrenfest dynamics
  • Range separated excited state calculations for spin free singlet systems
  • New algorithm for the ground state range-separated hamiltonian
  • REKS (spin-Restricted Ensemble Kohn-Sham) calculations for ground and low-lying exited states
  • Particle-particle random-phase approximation available for suitable excitation calculations
  • Helical geometries supported for non-SCC calculations
  • The DFT-D4 dispersion model
  • Generalised Born (GB) and Analytical Linearised Poisson-Boltzmann (ALPB)
  • Implicit solvation models for SCC calculations
  • Non-polar solvent accessible surface area solvation model
  • Support for meta-dynamics in MD via the Plumed library
  • Option to set mass of atoms in the modes code input file (syntax matches existing DFTB+ feature)
  • Use of processor groups with transport calculations, enabling better parallelism for systems that need k-points
  • Reading of input coordinates in XYZ format and VASP POSCAR format

Changed

  • New build system using CMake (the old makefile system has been retired)
  • Input in GEN format now strictly follows the description in the manual
  • Versioned format for transport contact shift files (backward compatible), also enables the Fermi energy to be read directly from the contact file.
  • Removed residual XML input (leaving detailed.xml export, depreciating the undocumented <<! tag in HSD)
  • Output of energies clarified (total energy when electron entropy is not available, Mermin free energy when it is and force related energy when the energy associated with Helmann-Feynman forces is available)
  • API extended for MPI parallel calculations and interfaces added to obtain API version and DFTB+ release.
  • Poisson solver available without libNEGF enabled compilation
  • Parser input can now be set according to the code release version (20.1)

Fixed

  • Correct update of block Mulliken population for onsite correction with range-separation hybrid DFTB.
  • MD temperature profiles that do not start with an initial constant temperature
  • Free energy for PEXSI calculations
  • ELSI calculations for spin-orbit and onsite corrected corrections